3-{3,5-dimethyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 254647
• Molecular Formular: C11H20ClN3O2S
• Molecular Mass: 293.8134
• Monoisotopic Mass: 293.09647558
• SMILES: n1(nc(c(c1C)CNC)C)C1CS(=O)(=O)CC1.Cl
• Canonical SMILES: CNCc1c(C)nn(c1C)C1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C11H19N3O2S.ClH/c1-8-11(6-12-3)9(2)14(13-8)10-4-5-17(15,16)7-10;/h10,12H,4-7H2,1-3H3;1H
• InChIKey: LVWIAMDCLWMZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-{3,5-dimethyl-4-[(methylamino)methyl]pyrazol-1-yl}-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: 3-{3,5-dimethyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}-1$l^{6}-thiolane-1,1-dione hydrochloride

Database IDs

• MDL Number: MFCD13195805
• PubChem SID: 164310557
• PubChem CID: 45791371

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9607837
• LogD (pH = 7.4): -2.4780064
• Log P: -0.9295302
• Molar Refractivity: 78.5016 cm^3
• Polarizability: 26.70366 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -1.521

Product Information

• Purity: 95%